GENERAL INFO

Title: 000098135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -957.054403595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1283 -0.9581 -1.6018 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5648 -114.6527 -121.8574 12.0589 8.8737 6.5220

JOB |

Energies

Energy Value Units
SCF Done: -957.054419711 Eh
Zero-point correction 0.287640 Eh
Thermal correction to Energy 0.307195 Eh
Thermal correction to Enthalpy 0.308139 Eh
Thermal correction to Gibbs Free Energy 0.237990 Eh
Sum of electronic and zero-point Energies -956.766780 Eh
Sum of electronic and thermal Energies -956.747225 Eh
Sum of electronic and thermal Enthalpies -956.746280 Eh
Sum of electronic and thermal Free Energies -956.816430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 -1.4352 -1.2103 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6038 -110.5663 -125.1395 14.4550 3.0440 2.6301

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